N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide

C21H25N3O5 — CID 123949809

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
SMILESCc1ccc(CC(C(=O)NC(Cc2ccccc2)C(N)=O)C(O)C(=O)NO)cc1
InChIInChI=1S/C21H25N3O5/c1-13-7-9-15(10-8-13)11-16(18(25)21(28)24-29)20(27)23-17(19(22)26)12-14-5-3-2-4-6-14/h2-10,16-18,25,29H,11-12H2,1H3,(H2,22,26)(H,23,27)(H,24,28)
InChIKeyAAQSLWAXGIEMIW-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.23
Rot. Bonds9

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide (PubChem CID 123949809) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
PubChem CID123949809
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
SMILESCc1ccc(CC(C(=O)NC(Cc2ccccc2)C(N)=O)C(O)C(=O)NO)cc1
InChIInChI=1S/C21H25N3O5/c1-13-7-9-15(10-8-13)11-16(18(25)21(28)24-29)20(27)23-17(19(22)26)12-14-5-3-2-4-6-14/h2-10,16-18,25,29H,11-12H2,1H3,(H2,22,26)(H,23,27)(H,24,28)
InChIKeyAAQSLWAXGIEMIW-UHFFFAOYSA-N
XLogP0.23
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-[[4-(oxidoamino)phenyl]methyl]butanediamide
CID 163545836
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(naphthalen-2-ylmethyl)butanediamide
CID 74999760
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
CID 150044333
(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
CID 67911828
(2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 10093350
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide
CID 91930899
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide (CID 123949809) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide is Cc1ccc(CC(C(=O)NC(Cc2ccccc2)C(N)=O)C(O)C(=O)NO)cc1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide?
The InChIKey is AAQSLWAXGIEMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13-7-9-15(10-8-13)11-16(18(25)21(28)24-29)20(27)23-17(19(22)26)12-14-5-3-2-4-6-14/h2-10,16-18,25,29H,11-12H2,1H3,(H2,22,26)(H,23,27)(H,24,28).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide has a molecular weight of 399.45 g/mol, XLogP of 0.23, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide is sourced from PubChem (CID 123949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).